Molecule card · MolClass #18072
1776038
1776038: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 18072
- InChIKey
- UZUYGYKYEKBAAZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccco1)c2ccc(c(c2)[N+](=O)[O-])Cl
- Standard InChI
- InChI=1S/C12H9ClN2O4/c13-10-4-3-8(6-11(10)15(17)18)12(16)14-7-9-2-1-5-19-9/h1-6H,7H2,(H,14,16)
- Stored Murcko scaffold
- o1cccc1CN[CH]c2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 7978066#35361
- [O-][N+](=O)c1ccc(cc1C)C(=O)NCc1occc1#152624
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.664 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.566
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1776038